tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hexa-1,5-dien-3-yl]-N-prop-2-enylcarbamate

C16H27NO4 — CID 11953602

IUPACtert-butyl N-[(3S,4R)-4-(methoxymethoxy)hexa-1,5-dien-3-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H](C=C)[C@@H](C=C)OCOC
InChIInChI=1S/C16H27NO4/c1-8-11-17(15(18)21-16(4,5)6)13(9-2)14(10-3)20-12-19-7/h8-10,13-14H,1-3,11-12H2,4-7H3/t13-,14+/m0/s1
InChIKeyOMBSCXUMHHXBQT-UONOGXRCSA-N
MW297.40 g/mol
LogP3.14
Rot. Bonds9

About tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hexa-1,5-dien-3-yl]-N-prop-2-enylcarbamate

tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hexa-1,5-dien-3-yl]-N-prop-2-enylcarbamate (PubChem CID 11953602) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hexa-1,5-dien-3-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-(methoxymethoxy)hexa-1,5-dien-3-yl]-N-prop-2-enylcarbamate
PubChem CID11953602
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nametert-butyl N-[(3S,4R)-4-(methoxymethoxy)hexa-1,5-dien-3-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H](C=C)[C@@H](C=C)OCOC
InChIInChI=1S/C16H27NO4/c1-8-11-17(15(18)21-16(4,5)6)13(9-2)14(10-3)20-12-19-7/h8-10,13-14H,1-3,11-12H2,4-7H3/t13-,14+/m0/s1
InChIKeyOMBSCXUMHHXBQT-UONOGXRCSA-N
XLogP3.14
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3S)-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate
CID 134860000
tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hex-1-en-3-yl]-N-prop-2-enylcarbamate
CID 102077689
tert-butyl (4S)-4-[(1S)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134835532
tert-butyl (2S,3S)-3-(methoxymethoxy)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134859983
tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate
CID 135031111
tert-butyl N-[(2S)-2-(methoxymethoxy)but-3-enyl]-N-prop-2-enylcarbamate
CID 16038155
tert-butyl N-[2-(methoxymethoxy)but-3-enyl]-N-prop-2-enylcarbamate
CID 73223434
tert-butyl (4S)-4-[(1R)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 121380685
Tert-butyl 5-ethenyl-2-methoxy-1,3-oxazolidine-3-carboxylate
CID 10014045
tert-butyl (4R,5S)-5-ethenyl-2-methoxy-4-methyl-1,3-oxazolidine-3-carboxylate
CID 10014665
tert-butyl (4S,5S)-5-ethenyl-2-methoxy-4-methyl-1,3-oxazolidine-3-carboxylate
CID 10399527
tert-butyl (4R)-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate
CID 10521312

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hexa-1,5-dien-3-yl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hexa-1,5-dien-3-yl]-N-prop-2-enylcarbamate (CID 11953602) is tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hexa-1,5-dien-3-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hexa-1,5-dien-3-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hexa-1,5-dien-3-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)[C@@H](C=C)[C@@H](C=C)OCOC.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hexa-1,5-dien-3-yl]-N-prop-2-enylcarbamate?
The InChIKey is OMBSCXUMHHXBQT-UONOGXRCSA-N. The full InChI is InChI=1S/C16H27NO4/c1-8-11-17(15(18)21-16(4,5)6)13(9-2)14(10-3)20-12-19-7/h8-10,13-14H,1-3,11-12H2,4-7H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hexa-1,5-dien-3-yl]-N-prop-2-enylcarbamate?
tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hexa-1,5-dien-3-yl]-N-prop-2-enylcarbamate has a molecular weight of 297.40 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hexa-1,5-dien-3-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 11953602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).